6-tert-butylsulfanyl-N-(3,4-dimethyl-2H-pyrrol-5-yl)-7-methylquinolin-4-amine

C20H25N3S — CID 158637968

IUPAC6-tert-butylsulfanyl-N-(3,4-dimethyl-2H-pyrrol-5-yl)-7-methylquinolin-4-amine
SMILESCC1=C(C)C(Nc2ccnc3cc(C)c(SC(C)(C)C)cc23)=NC1
InChIInChI=1S/C20H25N3S/c1-12-9-17-15(10-18(12)24-20(4,5)6)16(7-8-21-17)23-19-14(3)13(2)11-22-19/h7-10H,11H2,1-6H3,(H,21,22,23)
InChIKeyIIGUFMVUHXKURO-UHFFFAOYSA-N
MW339.51 g/mol
LogP5.59
Rot. Bonds2

About 6-tert-butylsulfanyl-N-(3,4-dimethyl-2H-pyrrol-5-yl)-7-methylquinolin-4-amine

6-tert-butylsulfanyl-N-(3,4-dimethyl-2H-pyrrol-5-yl)-7-methylquinolin-4-amine (PubChem CID 158637968) has the molecular formula C20H25N3S and a molecular weight of 339.51 g/mol. Its IUPAC name is 6-tert-butylsulfanyl-N-(3,4-dimethyl-2H-pyrrol-5-yl)-7-methylquinolin-4-amine.

Molecular Properties

Compound Name6-tert-butylsulfanyl-N-(3,4-dimethyl-2H-pyrrol-5-yl)-7-methylquinolin-4-amine
PubChem CID158637968
Molecular FormulaC20H25N3S
Molecular Weight339.51 g/mol
Exact Mass339.18
IUPAC Name6-tert-butylsulfanyl-N-(3,4-dimethyl-2H-pyrrol-5-yl)-7-methylquinolin-4-amine
SMILESCC1=C(C)C(Nc2ccnc3cc(C)c(SC(C)(C)C)cc23)=NC1
InChIInChI=1S/C20H25N3S/c1-12-9-17-15(10-18(12)24-20(4,5)6)16(7-8-21-17)23-19-14(3)13(2)11-22-19/h7-10H,11H2,1-6H3,(H,21,22,23)
InChIKeyIIGUFMVUHXKURO-UHFFFAOYSA-N
XLogP5.59
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.51
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-tert-butylsulfanyl-4-[(5-fluoro-1H-indazol-3-yl)amino]quinolin-7-ol
CID 137245045
(6,7-dimethylquinolin-4-yl)hydrazine;hydrochloride
CID 17039963
6-(2,2-dimethyloxan-4-yl)sulfanyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-methylquinolin-4-amine
CID 129118373
6-tert-butylsulfanyl-N-(3-fluoro-2H-indazol-6-yl)quinolin-4-amine
CID 123807367
6-chloro-N-[(3-methylthiophen-2-yl)methyl]quinolin-4-amine
CID 154861094
7-methoxy-6-N,6-N-dimethyl-4-N-[3-methyl-4-[(Z)-prop-1-enyl]sulfanylphenyl]quinoline-4,6-diamine
CID 178094061
7-chloro-N-(2,6-dimethylphenyl)quinolin-4-amine
CID 134151417
N-(2,4-dimethylphenyl)-6-methylsulfanylquinolin-4-amine
CID 123394098
7-tert-butyl-4-methylquinoline
CID 176586336
N,7-dimethyl-6-(4-methyloxan-4-yl)sulfonylquinolin-4-amine
CID 123481456
5,6-bis(tert-butylsulfanyl)quinoline
CID 102461785
2-bromo-5-tert-butylsulfanyl-4-methylpyridine
CID 102545130

Frequently Asked Questions

What is the IUPAC name of 6-tert-butylsulfanyl-N-(3,4-dimethyl-2H-pyrrol-5-yl)-7-methylquinolin-4-amine?
The IUPAC name of 6-tert-butylsulfanyl-N-(3,4-dimethyl-2H-pyrrol-5-yl)-7-methylquinolin-4-amine (CID 158637968) is 6-tert-butylsulfanyl-N-(3,4-dimethyl-2H-pyrrol-5-yl)-7-methylquinolin-4-amine.
What is the SMILES notation for 6-tert-butylsulfanyl-N-(3,4-dimethyl-2H-pyrrol-5-yl)-7-methylquinolin-4-amine?
The canonical SMILES for 6-tert-butylsulfanyl-N-(3,4-dimethyl-2H-pyrrol-5-yl)-7-methylquinolin-4-amine is CC1=C(C)C(Nc2ccnc3cc(C)c(SC(C)(C)C)cc23)=NC1.
What is the InChIKey of 6-tert-butylsulfanyl-N-(3,4-dimethyl-2H-pyrrol-5-yl)-7-methylquinolin-4-amine?
The InChIKey is IIGUFMVUHXKURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3S/c1-12-9-17-15(10-18(12)24-20(4,5)6)16(7-8-21-17)23-19-14(3)13(2)11-22-19/h7-10H,11H2,1-6H3,(H,21,22,23).
What are the key properties of 6-tert-butylsulfanyl-N-(3,4-dimethyl-2H-pyrrol-5-yl)-7-methylquinolin-4-amine?
6-tert-butylsulfanyl-N-(3,4-dimethyl-2H-pyrrol-5-yl)-7-methylquinolin-4-amine has a molecular weight of 339.51 g/mol, XLogP of 5.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butylsulfanyl-N-(3,4-dimethyl-2H-pyrrol-5-yl)-7-methylquinolin-4-amine is sourced from PubChem (CID 158637968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).